2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C16H13N3O4S — CID 71212418

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C16H13N3O4S/c1-22-14-4-2-3-11(9-14)10-24-16-18-17-15(23-16)12-5-7-13(8-6-12)19(20)21/h2-9H,10H2,1H3
InChIKeyKOMGAOBQMCQCBT-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.95
Rot. Bonds6

About 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 71212418) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID71212418
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C16H13N3O4S/c1-22-14-4-2-3-11(9-14)10-24-16-18-17-15(23-16)12-5-7-13(8-6-12)19(20)21/h2-9H,10H2,1H3
InChIKeyKOMGAOBQMCQCBT-UHFFFAOYSA-N
XLogP3.95
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 71212418) is 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is COc1cccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is KOMGAOBQMCQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-14-4-2-3-11(9-14)10-24-16-18-17-15(23-16)12-5-7-13(8-6-12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 343.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 71212418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).